Information card for entry 2205638

Structure parameters

• Chemical name: 3,8-Diphenyl-6-methyl-5H-pyrazolo[3,4-e]-1,2,4-triazolo[4,3-b]- 1,3,4-thiadiazepine
• Formula: C19 H14 N6 S
• Calculated formula: C19 H14 N6 S
• SMILES: s1c2nnc(n2ncc2c1n(nc2C)c1ccccc1)c1ccccc1
• Title of publication: 6-Methyl-3,8-diphenyl-5<i>H</i>-pyrazolo[3,4-<i>e</i>][1,2,4]triazolo[4,3-<i>b</i>][1,3,4]thiadiazepine
• Authors of publication: Li-Min Yang; Zhao-Jie Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1466 - o1468
• a: 10.083 ± 0.004 Å
• b: 12.576 ± 0.004 Å
• c: 13.849 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.1 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No